(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate

C27H38O5 — CID 118691093

IUPAC(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C2CCC2(C)C1CCC2(O)c1ccccc1
InChIInChI=1S/C27H38O5/c1-16(28)32-18-9-12-25(2)19-10-13-26(3)20(22(19)24(30)23(29)21(25)15-18)11-14-27(26,31)17-7-5-4-6-8-17/h4-8,18-24,29-31H,9-15H2,1-3H3
InChIKeyAYUSWIVYPHVWMJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.79
Rot. Bonds2

About (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate

(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 118691093) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID118691093
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C2CCC2(C)C1CCC2(O)c1ccccc1
InChIInChI=1S/C27H38O5/c1-16(28)32-18-9-12-25(2)19-10-13-26(3)20(22(19)24(30)23(29)21(25)15-18)11-14-27(26,31)17-7-5-4-6-8-17/h4-8,18-24,29-31H,9-15H2,1-3H3
InChIKeyAYUSWIVYPHVWMJ-UHFFFAOYSA-N
XLogP3.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Related Compounds

(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118691087
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10202727
(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
CID 131745901
[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate
CID 118691081
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572884
[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87751914

Frequently Asked Questions

What is the IUPAC name of (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 118691093) is (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C(C1)C(O)C(O)C1C2CCC2(C)C1CCC2(O)c1ccccc1.
What is the InChIKey of (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is AYUSWIVYPHVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-16(28)32-18-9-12-25(2)19-10-13-26(3)20(22(19)24(30)23(29)21(25)15-18)11-14-27(26,31)17-7-5-4-6-8-17/h4-8,18-24,29-31H,9-15H2,1-3H3.
What are the key properties of (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate?
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 442.60 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 118691093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).